pymdkit 1.2.8__tar.gz → 1.2.10__tar.gz

{pymdkit-1.2.8/src/pymdkit.egg-info → pymdkit-1.2.10}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pymdkit
-Version: 1.2.8
+Version: 1.2.10
 Summary: A unified command-line toolkit for atomistic / MD structure workflows.
 Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
 License-Expression: GPL-3.0-or-later

{pymdkit-1.2.8 → pymdkit-1.2.10}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "pymdkit"
-version = "1.2.8"
+version = "1.2.10"
 description = "A unified command-line toolkit for atomistic / MD structure workflows."
 readme = "README.md"
 requires-python = ">=3.9"

{pymdkit-1.2.8 → pymdkit-1.2.10}/src/pymdkit/__init__.py

@@ -1,3 +1,3 @@
 """pymdkit -- a unified CLI for atomistic / MD structure workflows."""
 
-__version__ = "1.2.8"
+__version__ = "1.2.10"

{pymdkit-1.2.8 → pymdkit-1.2.10}/src/pymdkit/commands/stable_entry.py

@@ -5,6 +5,8 @@ from __future__ import annotations
 import argparse
 import json
 import re
+from urllib.parse import quote
+from urllib.request import Request, urlopen
 from pathlib import Path
 
 COMMAND = "stable-entry"
@@ -97,20 +99,28 @@ def resolve_public_material_ids(entries, api_key=None):
                     is_stable=True,
                     fields=["material_id", "formula_pretty", "structure"],
                 )
+            candidates = []
             for doc in cache[formula]:
                 structure = doc_get(doc, "structure")
                 material_id = mpid_text(doc_get(doc, "material_id"))
                 if not structure or not is_public_mpid(material_id):
                     continue
-                if str(structure.composition.reduced_formula) != formula:
-                    continue
-                if matcher.fit(entry.structure, structure):
-                    data = getattr(entry, "data", None)
-                    if data is None:
-                        entry.data = {}
-                        data = entry.data
-                    data["material_id"] = material_id
-                    break
+                if str(structure.composition.reduced_formula) == formula:
+                    candidates.append((doc, structure, material_id))
+            chosen = None
+            if len(candidates) == 1:
+                chosen = candidates[0][2]
+            else:
+                for _, structure, material_id in candidates:
+                    if matcher.fit(entry.structure, structure):
+                        chosen = material_id
+                        break
+            if chosen:
+                data = getattr(entry, "data", None)
+                if data is None:
+                    entry.data = {}
+                    data = entry.data
+                data["material_id"] = chosen
 
 
 def fetch_stable_entries(elements, api_key=None):
@@ -182,6 +192,10 @@ def download_mp_symmetrized_cif(material_id, path, api_key=None):
         headers["X-API-KEY"] = key
     quoted = quote(material_id, safe="")
     urls = [
+        f"https://api.materialsproject.org/materials/{quoted}/cif?symmetrized=true",
+        f"https://api.materialsproject.org/materials/{quoted}/cif",
+        f"https://api.materialsproject.org/materials/core/{quoted}/cif?symmetrized=true",
+        f"https://api.materialsproject.org/materials/core/{quoted}/cif",
         f"https://materialsproject.org/materials/{quoted}/cif?download=true&symmetrized=true",
         f"https://materialsproject.org/materials/{quoted}/cif?symmetrized=true",
         f"https://www.materialsproject.org/rest/v2/materials/{quoted}/cif",

{pymdkit-1.2.8 → pymdkit-1.2.10/src/pymdkit.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pymdkit
-Version: 1.2.8
+Version: 1.2.10
 Summary: A unified command-line toolkit for atomistic / MD structure workflows.
 Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
 License-Expression: GPL-3.0-or-later